Table 1.
Z38 and Z34C structural statistics
| Z38 | Z38mean* | Z34C | Z34Cmean* | |
|---|---|---|---|---|
| rms deviation from exptl distance restraints, Å | ||||
| NOE (228, 328)† | 0.011 ± 0.003 | 0.010 | 0.006 ± 0.002 | 0.004 |
| H-bond (16, 32) | 0.002 ± 0.005 | 0.000 | 0.000 ± 0.000 | 0.000 |
| rms deviation from experimental dihedral restraints, ° | ||||
| φ (11, 18), χ1 (3, 10) | 0.01 ± 0.03 | 0.24 | 0.24 ± 0.08 | 0.33 |
| NOE distance violations | ||||
| 0.1 Å > no. > 0.01 Å | 11.8 ± 2.8 | 14 | 9.0 ± 2.8 | 6 |
| No. > 0.1 Å | 0.5 ± 0.7 | 0 | 0.0 ± 0.2 | 0 |
| Maximum, Å | 0.10 ±0.03 | 0.09 | 0.06 ± 0.02 | 0.05 |
| Dihedral angle violations | ||||
| 1° > no. > 0.1° | 0.2 ± 0.4 | 1 | 2.3 ± 0.9 | 2 |
| No. > 1° | 0.0 ± 0.0 | 0 | 0.6 ± 0.7 | 1 |
| Maximum, ° | 0.0 ± 0.1 | 0.9 | 1.0 ± 0.3 | 1.6 |
| rms deviations from idealized covalent geometry‡ | ||||
| Bonds, Å (634, 580) | 0.0050 ± 0.0001 | 0.0051 | 0.0049 ± 0.0001 | 0.0048 |
| Angles, ° (1135, 1041) | 1.43 ± 0.05 | 1.45 | 1.36 ± 0.05 | 1.27 |
| Planes, ° (131, 120) | 1.81 ± 0.19 | 1.74 | 1.44 ± 0.16 | 1.64 |
| Energies (kcal⋅mol−1) | ||||
| Erestraint§ | 0.76 ± 0.31 | 0.58 | 0.34 ± 0.16 | 0.24 |
| Ebond | 5.36 ± 0.25 | 5.50 | 4.70 ± 0.16 | 4.42 |
| Eangle | 31.4 ± 2.1 | 32.5 | 25.8 ± 2.1 | 22.6 |
| Etorsion | 34.3 ± 2.1 | 35.9 | 35.1 ± 2.0 | 34.0 |
| Eplane | 0.78 ± 0.15 | 0.74 | 0.50 ± 0.09 | 0.62 |
| EvdW¶ | −132.3 ± 5.3 | −136.6 | −132.1 ± 4.2 | −136.5 |
| Eelec‖ | −121.1 ± 5.0 | −129.4 | −111.2 ± 2.2 | −112.0 |
| Etotal | −199.4 ± 7.3 | −211.0 | −195.1 ± 6.0 | −204.8 |
| Stereochemical quality,** % | ||||
| Most favored | 75.3 ± 7.3 | 91.4 | 89.6 ± 5.0 | 87.1 |
| Acceptable | 23.2 ± 6.5 | 5.7 | 9.0 ± 4.9 | 12.9 |
| Generous | 2.6 ± 2.6 | 2.9 | 0.7 ± 1.3 | 0.0 |
| Disallowed | 1.9 ± 2.0 | 0.0 | 0.7 ± 1.3 | 0.0 |
| rms deviations to mean coordinates, Å | ||||
| Residues 10–36 | ||||
| Backbone (N, Cα, C) | 1.00 ± 0.16 | 0.87 | 0.38 ± 0.09 | 0.38 |
| Heavy | 1.73 ± 0.17 | 1.26 | 1.09 ± 0.12 | 0.94 |
| Residues 6–39 | ||||
| Backbone | 0.54 ± 0.09 | 0.58 | ||
| Heavy | 1.16 ± 0.12 | 1.04 |
The minimized mean is the structure obtained by restrained minimization of the mean coordinates of the ensemble calculated using a best fit superposition of residues 10–36.
Relevant numbers are listed in order for Z38 then Z34C throughout the table.
Idealized covalent geometry is defined by the amber force field as implemented within discover.
The final values of the square-well NOE and dihedral angle potentials are calculated with force constants of 25 kcal⋅mol−1⋅Å−2, and 100 kcal⋅mol−1⋅rad−2, respectively.
EvdW is the Lennard–Jones van der Waals energy calculated with the all-atom amber force field and a 10-Å cutoff.
Eelec is calculated using a distance-dependent dielectric constant, ɛ = 4r.
Percent of residues found in a given region of φψ space as defined in procheck (17).